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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dwannier_proj.f9042 INTEGER :: current_spin, npw, i,j,k, ierr, ibnd, iwan local
47 current_spin = 1
48 IF (lsda) current_spin = isk(ik)
64 do j=1,wan_in(iwan,current_spin)%ning
67 CMPLX(wan_in(iwan,current_spin)%ing(j)%c,0.d0,KIND=DP) * &
68 swfcatom(k,wan_in(iwan,current_spin)%ing(j)%iatomwfc)
87 if( et(ibnd,ik) < wan_in(iwan,current_spin)%bands_from ) pp(iwan,ibnd) = ZERO
88 if( et(ibnd,ik) > wan_in(iwan,current_spin)%bands_to ) pp(iwan,ibnd) = ZERO
90 if( (ibnd < INT(wan_in(iwan,current_spin)%bands_from)) &
91 .OR. ( ibnd > INT(wan_in(iwan,current_spin)%bands_to) )) then
H A Dwork_function.f9018 USE lsda_mod, ONLY : nspin, current_spin
55 DO current_spin=1,nspin0
59 aux(:) = rho%of_r(:,current_spin) + rho_core(:)/nspin0
62 raux1(1:dfftp%nnr) = rho%of_r(1:dfftp%nnr,current_spin) + rho_core(1:dfftp%nnr)/nspin0
66 aux(:) = vltot(:) + v%of_r(:,current_spin)
68 aux(:) = aux(:) - vxc(:,current_spin)
71 vaux1(1:dfftp%nnr) = vltot(1:dfftp%nnr) + v%of_r(1:dfftp%nnr,current_spin)
72 vaux2(1:dfftp%nnr) = vaux1(1:dfftp%nnr) -vxc(1:dfftp%nnr,current_spin)
81 IF (current_spin==1) THEN
116 IF (current_spin==1) THEN
H A Dwannier_enrg.f9021 use lsda_mod, only: current_spin, lsda, nspin, isk
31 current_spin = 1
34 IF (lsda) current_spin = isk(ik)
38 enrg(i,current_spin) = enrg(i,current_spin) + pp(i,j)*conjg(pp(i,j))*wk(ik)*et(j,ik)
H A Dlocal_dos1d.f9022 USE lsda_mod, ONLY: current_spin
164 becsum(ijh,na,current_spin) = &
165 becsum(ijh,na,current_spin) + w1 * &
171 becsum(ijh,na,current_spin) = &
172 becsum(ijh,na,current_spin) + w1 * &
187 becsum(ijh,na,current_spin) = &
188 becsum(ijh,na,current_spin) + w1 * 2.d0 * &
194 becsum(ijh,na,current_spin) = &
195 becsum(ijh,na,current_spin) + w1 * 2.d0 * &
H A Dlocal_dos.f9036 USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
153 IF (lsda) current_spin = isk (ik)
237 rho%of_r(ir,current_spin)=rho%of_r(ir,current_spin)+&
244 rho%of_r(ir,current_spin)=rho%of_r(ir,current_spin) + &
319 becsum(ijh,na,current_spin) = &
320 becsum(ijh,na,current_spin) + w1 * &
323 becsum(ijh,na,current_spin) = &
324 becsum(ijh,na,current_spin) + w1 * &
331 becsum(ijh,na,current_spin) = &
335 becsum(ijh,na,current_spin) = &
[all …]
H A Dwannier_ham.f9086 USE lsda_mod, ONLY: isk, current_spin, lsda, nspin
122 current_spin = 1
132 IF (lsda) current_spin = isk(ik)
142 n_from = int (wan_in(i,current_spin)%bands_from )
143 n_to = int (wan_in(i,current_spin)%bands_to )
146 ham(i,j,current_spin) = ham(i,j,current_spin) + &
149 hamh(i,j,current_spin) = hamh(i,j,current_spin) + &
H A Dprojwfc_box.f9031 USE lsda_mod, ONLY: nspin, isk, current_spin, lsda
224 IF ( lsda ) current_spin = isk(ik)
312 USE lsda_mod, ONLY: nspin, isk, current_spin
369 current_spin = 1
390 IF ( nspin == 2 ) current_spin = isk ( ik )
399 dosbox(ie,ibox,current_spin,ikeff) = &
400 dosbox(ie,ibox,current_spin,ikeff) + &
407 dostot(ie,current_spin,ikeff) = dostot(ie,current_spin,ikeff) + &
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dset_spin_vars.f9010 npol, nspin, nspin_lsda, nspin_mag, nspin_gga, current_spin ) argument
17 INTEGER, INTENT(OUT) :: current_spin local
28 current_spin = -1
43 current_spin = 1
53 current_spin = 1
H A Dwannier_occ.f9021 USE lsda_mod, ONLY: current_spin, lsda, nspin, isk
35 current_spin = 1
38 IF (lsda) current_spin = isk(ik)
43 occ(i,j,current_spin) = occ(i,j,current_spin) + pp(i,k) * &
H A Dforce_hub.f90126 IF (lsda) current_spin = isk(ik)
300 USE lsda_mod, ONLY : nspin, current_spin
391 dns(m1,m2,current_spin,na) = dns(m1,m2,current_spin,na) + &
424 dns(m1,m2,current_spin,na) = dns(m1,m2,current_spin,na) + &
479 USE lsda_mod, ONLY : nspin, current_spin
547 dns(m1,m2,current_spin,na) = dns(m1,m2,current_spin,na) + &
572 dns(m1,m2,current_spin,na) = dns(m1,m2,current_spin,na) + &
625 USE lsda_mod, ONLY : nspin, current_spin
737 dnsg(m2,m1,viz,na1,current_spin) = &
801 dnsg(m2,m1,viz,na1,current_spin) = &
[all …]
H A Dnew_nsg.f9028 USE lsda_mod, ONLY : lsda, current_spin, nspin, isk
74 IF (lsda) current_spin = isk(ik)
119 nrg(m2,m1,viz,na1,current_spin) = &
159 nrg(m2,m1,viz,na1,current_spin) = &
160 nrg(m2,m1,viz,na1,current_spin) + &
164 nrg(m2,m1,viz,na1,current_spin) = &
165 nrg(m2,m1,viz,na1,current_spin) + &
203 nrg(m2,m1,viz,na1,current_spin) = &
204 ( nrg(m2,m1,viz,na1,current_spin) + &
206 nrg(m1,m2,find_viz(na2,na1),na2,current_spin) = &
[all …]
H A Dvhpsi.f9022 USE lsda_mod, ONLY : current_spin
101 v%ns(1,1,current_spin,na),2*Hubbard_lmax+1, &
111 vaux(:,:) = v%ns(:,:,current_spin,na)
156 v%nsb(1,1,current_spin,na),ldmx_b, &
170 v%nsb(ldim0+1,ldim0+1,current_spin,na), &
187 vaux(:,:) = v%nsb(:,:,current_spin,na)
316 ANY(v_nsg(:,:,viz,na1,current_spin).NE.0.0d0)) ) THEN
358 rvaux(m2,m1) = DBLE( (v_nsg(m2, m1, viz, na1, current_spin))) * 0.5d0
397 vaux(m2,m1) = CONJG( (v_nsg(m2, m1, viz, na1, current_spin))) * 0.5d0
481 rvaux(m2,m1) = DBLE(v_nsg(m2, m1, viz, na1, current_spin)) * 0.5d0
[all …]
H A Dsum_band.f9026 USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
293 IF ( lsda ) current_spin = isk(ik)
452 rho%kin_r(ir,current_spin) = &
453 rho%kin_r(ir,current_spin) + &
466 CALL tg_reduce_rho( rho%of_r, tg_rho, current_spin, dffts )
552 IF ( lsda ) current_spin = isk(ik)
907 INTEGER, INTENT(IN) :: current_spin local
1085 becsum(ijh,na,current_spin) = &
1087 if (tqr) ebecsum(ijh,na,current_spin) = &
1090 becsum(ijh,na,current_spin) = &
[all …]
H A Dstres_mgga.f9027 USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
50 current_spin=1
76 IF ( lsda ) current_spin = isk(ik)
120 crosstaus(ir,ipol,current_spin) = crosstaus(ir,ipol,current_spin) +&
H A Dcompute_becsum.f9019 USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
57 IF ( lsda ) current_spin = isk(ik)
65 CALL sum_bec( ik, current_spin, ibnd_start, ibnd_end, this_bgrp_nbnd )
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/
H A Dcompute_becsum_ph.f9023 USE lsda_mod, ONLY : current_spin, isk, lsda
51 if (lsda) current_spin = isk (ikk)
73 becsum(ijh,na,current_spin) = &
74 becsum(ijh,na,current_spin) + wgg1 * &
94 becsum(ijh,na,current_spin) = &
95 becsum(ijh,na,current_spin)+wgg1 * 2.d0 * &
H A Dcompute_alphasum.f9025 USE lsda_mod, ONLY : current_spin, isk, lsda
62 if (lsda) current_spin = isk (ikk)
87 alphasum(ijh,ipol,na,current_spin) = &
88 alphasum(ijh,ipol,na,current_spin) + 2.d0*wgg1*&
113 alphasum(ijh,ipol,na,current_spin) = &
114 alphasum(ijh,ipol,na,current_spin) + &
H A Dcompute_drhous.f9023 USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
82 if (lsda) current_spin = isk (ikk)
107 call incdrhous (drhous (1, current_spin, nu_i), weight, ik, &
108 dbecsum (1, 1, current_spin, nu_i), evcr, wgg, becq, alpq, nu_i)
H A Ddnsq_scf.f9038 USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
91 IF (lsda) current_spin = isk(ikk)
161 … dnsscf(m1,m2,current_spin,nah,ipert) = dnsscf(m1,m2,current_spin,nah,ipert) + &
176 dnsscf(m1,m2,current_spin,nah,ipert) = &
177 dnsscf(m1,m2,current_spin,nah,ipert) + w1 * def(ipert) * &
H A Dadddvhubscf.f9039 USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
82 current_spin = isk (ikk)
83 IF (current_spin==1) THEN
140 dnsscf(m1,m2,current_spin,nah,ipert) * &
H A Ddvqhub_barepsi_us.f9055 USE lsda_mod, ONLY : lsda, current_spin, isk
103 current_spin = isk(ikk)
104 IF (current_spin==1) THEN
260 aux2(ig) = dqsphi(ig,ihubst1) * rho%ns(m1,m2,current_spin,nah) &
262 aux4(ig) = swfcatomkpq(ig,ihubst1) * rho%ns(m1,m2,current_spin,nah) &
265 * dnsbare(m1,m2,current_spin,nah,icart,na) &
/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/
H A Dlocaldos.f9029 USE lsda_mod, ONLY : nspin, lsda, current_spin, isk
89 if (lsda) current_spin = isk (ik)
148 ldoss (j, current_spin) = ldoss (j, current_spin) + &
174 becsum1 (ijh, na, current_spin) = &
175 becsum1 (ijh, na, current_spin) + w1 * &
191 becsum1 (ijh, na, current_spin) = &
192 becsum1 (ijh, na, current_spin) + w1 * 2.d0 * &
H A Dadddvscf.f9022 USE lsda_mod, ONLY : lsda, current_spin, isk
67 if (lsda) current_spin = isk(ikk)
98 sum = sum + int3 (ih, jh, na, current_spin, ipert)*&
/dports/science/quantum-espresso/q-e-qe-6.7.0/HP/src/
H A Dhp_dnsq.f9029 USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
110 IF (lsda) current_spin = isk (ikk)
173 dnsq(m1, m2, current_spin, na) = dnsq(m1, m2, current_spin, na) + &
187 dnsq(m1, m2, current_spin, na) = dnsq(m1, m2, current_spin, na) + &
/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/
H A Dlr_calc_dens.f9041 USE lsda_mod, ONLY : current_spin, isk
523 becsum(ijh,na,current_spin) = &
524 becsum(ijh,na,current_spin) + &
537 becsum(ijh,na,current_spin) = &
538 becsum(ijh,na,current_spin) + &
667 becsum(ijh,na,current_spin) = &
668 becsum(ijh,na,current_spin) + &
683 becsum(ijh,na,current_spin) = &
684 becsum(ijh,na,current_spin) + &

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